4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid

C23H26O2S — CID 14776663

IUPAC4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CC(C)(C)S2
InChIInChI=1S/C23H26O2S/c1-15(12-16-6-8-17(9-7-16)21(24)25)18-10-11-20-19(13-18)22(2,3)14-23(4,5)26-20/h6-13H,14H2,1-5H3,(H,24,25)/b15-12+
InChIKeyBSFZDTINSFODDJ-NTCAYCPXSA-N
MW366.53 g/mol
LogP6.50
Rot. Bonds3

About 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid

4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid (PubChem CID 14776663) has the molecular formula C23H26O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid
PubChem CID14776663
Molecular FormulaC23H26O2S
Molecular Weight366.53 g/mol
Exact Mass366.17
IUPAC Name4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CC(C)(C)S2
InChIInChI=1S/C23H26O2S/c1-15(12-16-6-8-17(9-7-16)21(24)25)18-10-11-20-19(13-18)22(2,3)14-23(4,5)26-20/h6-13H,14H2,1-5H3,(H,24,25)/b15-12+
InChIKeyBSFZDTINSFODDJ-NTCAYCPXSA-N
XLogP6.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid (CID 14776663) is 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid is C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CC(C)(C)S2.
What is the InChIKey of 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid?
The InChIKey is BSFZDTINSFODDJ-NTCAYCPXSA-N. The full InChI is InChI=1S/C23H26O2S/c1-15(12-16-6-8-17(9-7-16)21(24)25)18-10-11-20-19(13-18)22(2,3)14-23(4,5)26-20/h6-13H,14H2,1-5H3,(H,24,25)/b15-12+.
What are the key properties of 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid?
4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid has a molecular weight of 366.53 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 14776663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).